2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C22H29N3O3S — CID 110829028

IUPAC2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-24(2)21(18-9-4-3-5-10-18)16-23-17-22(26)19-11-8-12-20(15-19)29(27,28)25-13-6-7-14-25/h3-5,8-12,15,21,23H,6-7,13-14,16-17H2,1-2H3
InChIKeyJNABEOQPMNBYMZ-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.55
Rot. Bonds9

About 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110829028) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110829028
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-24(2)21(18-9-4-3-5-10-18)16-23-17-22(26)19-11-8-12-20(15-19)29(27,28)25-13-6-7-14-25/h3-5,8-12,15,21,23H,6-7,13-14,16-17H2,1-2H3
InChIKeyJNABEOQPMNBYMZ-UHFFFAOYSA-N
XLogP2.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829029
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110829171
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone
CID 110829205
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829873
2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829315
2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829448
N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8794882
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829595
2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829053
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830414

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110829028) is 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is CN(C)C(CNCC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1.
What is the InChIKey of 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is JNABEOQPMNBYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-24(2)21(18-9-4-3-5-10-18)16-23-17-22(26)19-11-8-12-20(15-19)29(27,28)25-13-6-7-14-25/h3-5,8-12,15,21,23H,6-7,13-14,16-17H2,1-2H3.
What are the key properties of 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 415.56 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110829028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).